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Chemical ID: 5593278

Cc1cc(nn1CC(=NNC(=O)c2ccc(cc2O)O)C)[N+](=O)[O-]

Chemical ID:

5593278

Name [?]:

2,4-dihydroxy-N-[1-methyl-2-(5-methyl-3-nitro-pyrazol-1-yl)-ethylidene]amino-benzamide

SMILES [?]:

Cc1cc(nn1CC(=NNC(=O)c2ccc(cc2O)O)C)[N+](=O)[O-]

InChi [?]:

InChI=1/C14H15N5O5/c1-8(7-18-9(2)5-13(17-18)19(23)24)15-16-14(22)11-4-3-10(20)6-12(11)21/h3-6,20-21H,7H2,1-2H3,(H,16,22)

InChi Info:

AuxInfo=1/1/N:21,1,15,14,3,17,7,8,2,16,13,18,4,11,9,10,5,6,22,20,19,12,23,24/E:(23,24)/CRV:19.5/rA:24nCCCCNNCCNNCOCCCCCCOOCN+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;w8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;s16;s8;s4;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₅N₅O₅
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	1.69258
Area:	518.577
Solvation:	-11.2718
Coulombic:	-68.011

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	333.3
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	2.47
LogP (Chemaxon):	2.68

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value